8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C19H15ClFN3O3 — CID 3774388

IUPAC8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)c3cccc(F)c3)CC12
InChIInChI=1S/C19H15ClFN3O3/c20-12-4-5-14-15(9-12)22-17(25)16-10-23(6-7-24(16)19(14)27)18(26)11-2-1-3-13(21)8-11/h1-5,8-9,16H,6-7,10H2,(H,22,25)
InChIKeyCIILVPKIEYFNRP-UHFFFAOYSA-N
MW387.80 g/mol
LogP2.40
Rot. Bonds1

About 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 3774388) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID3774388
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC Name8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)c3cccc(F)c3)CC12
InChIInChI=1S/C19H15ClFN3O3/c20-12-4-5-14-15(9-12)22-17(25)16-10-23(6-7-24(16)19(14)27)18(26)11-2-1-3-13(21)8-11/h1-5,8-9,16H,6-7,10H2,(H,22,25)
InChIKeyCIILVPKIEYFNRP-UHFFFAOYSA-N
XLogP2.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 3774388) is 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2cc(Cl)ccc2C(=O)N2CCN(C(=O)c3cccc(F)c3)CC12.
What is the InChIKey of 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is CIILVPKIEYFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c20-12-4-5-14-15(9-12)22-17(25)16-10-23(6-7-24(16)19(14)27)18(26)11-2-1-3-13(21)8-11/h1-5,8-9,16H,6-7,10H2,(H,22,25).
What are the key properties of 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 387.80 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(3-fluorobenzoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 3774388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).